Wall clock time and date at job start Wed Jan 15 2020 13:58:17 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 N 1.46501 * 1 3 3 C 1.34781 * 119.99721 * 2 1 4 4 O 1.21595 * 119.99799 * 185.88405 * 3 2 1 5 5 C 1.47514 * 119.99890 * 5.89718 * 3 2 1 6 6 N 1.31177 * 122.57931 * 355.37489 * 5 3 2 7 7 S 1.56193 * 108.93513 * 179.89365 * 6 5 3 8 8 N 1.69342 * 97.39894 * 0.32478 * 7 6 5 9 9 C 1.30925 * 106.29839 * 359.81082 * 8 7 6 10 10 O 1.35797 * 123.73587 * 179.97438 * 9 8 7 11 11 C 1.46498 * 120.00172 * 180.02562 * 2 1 3 12 12 C 1.55447 * 111.11717 * 53.55827 * 11 2 1 13 13 C 1.54317 * 102.96764 * 206.46092 * 12 11 2 14 14 N 1.47019 * 107.27432 * 22.19329 * 13 12 11 15 15 C 1.34773 * 125.65274 * 181.07469 * 14 13 12 16 16 O 1.21521 * 120.00460 * 174.15451 * 15 14 13 17 17 C 1.48097 * 119.99744 * 354.16266 * 15 14 13 18 18 C 1.39554 * 119.97167 * 7.24533 * 17 15 14 19 19 C 1.37932 * 119.91696 * 179.97438 * 18 17 15 20 20 C 1.39097 * 119.90677 * 359.97438 * 19 18 17 21 21 C 1.39431 * 120.34524 * 0.02562 * 20 19 18 22 22 C 1.37903 * 119.80034 * 359.74387 * 21 20 19 23 23 C 1.50539 * 107.92588 * 180.02562 * 21 20 19 24 24 O 1.42648 * 109.35182 * 0.02562 * 23 21 20 25 Xx 1.42088 * 108.78906 * 359.97438 * 24 23 21 26 25 O 1.41992 * 126.47819 * 180.02562 * 25 24 23 27 26 C 1.47426 * 108.70046 * 1.05739 * 14 13 12 28 27 H 1.08997 * 109.47239 * 275.86720 * 1 2 3 29 28 H 1.08996 * 109.47418 * 35.87155 * 1 2 3 30 29 H 1.09005 * 109.46973 * 155.87195 * 1 2 3 31 30 H 1.09000 * 110.91362 * 177.54817 * 11 2 1 32 31 H 1.09007 * 110.70648 * 88.09046 * 12 11 2 33 32 H 1.09003 * 110.85881 * 324.91116 * 12 11 2 34 33 H 1.08998 * 109.88354 * 262.77308 * 13 12 11 35 34 H 1.09005 * 110.01035 * 141.68472 * 13 12 11 36 35 H 1.08004 * 120.03779 * 359.96019 * 18 17 15 37 36 H 1.08001 * 120.05005 * 180.02562 * 19 18 17 38 37 H 1.08003 * 120.01527 * 180.25338 * 22 21 20 39 38 H 1.08997 * 109.50200 * 119.98543 * 23 21 20 40 39 H 1.08998 * 109.50317 * 240.05612 * 23 21 20 41 40 H 0.96704 * 113.99724 * 359.97438 * 26 25 24 42 41 H 1.08998 * 110.36857 * 94.70990 * 27 14 13 43 42 H 1.08994 * 110.36617 * 216.92086 * 27 14 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1389 1.1673 0.0000 4 8 3.3500 1.1701 -0.1080 5 6 1.4071 2.4413 0.1313 6 7 0.0971 2.5036 0.1620 7 16 -0.3360 3.9969 0.3105 8 7 1.2165 4.6728 0.3349 9 6 2.0544 3.6727 0.2262 10 8 3.4044 3.8186 0.2074 11 6 2.1975 -1.2687 -0.0006 12 6 1.7316 -2.1839 -1.1675 13 6 2.0385 -3.6012 -0.6398 14 7 2.0999 -3.5172 0.8267 15 6 2.3666 -4.5409 1.6617 16 8 2.4966 -4.3359 2.8524 17 6 2.5014 -5.9158 1.1281 18 6 2.5032 -6.1314 -0.2507 19 6 2.6293 -7.4124 -0.7465 20 6 2.7549 -8.4858 0.1292 21 6 2.7535 -8.2744 1.5074 22 6 2.6322 -6.9936 2.0042 23 6 2.9043 -9.6119 2.1815 24 8 2.9973 -10.6331 1.1899 25 8 2.9661 -10.7031 -1.3454 26 6 1.8217 -2.1275 1.2326 27 1 -0.3633 0.1050 1.0222 28 1 -0.3634 0.8327 -0.6021 29 1 -0.3633 -0.9379 -0.4201 30 1 3.2730 -1.0970 -0.0440 31 1 2.3039 -1.9768 -2.0718 32 1 0.6641 -2.0638 -1.3525 33 1 2.9962 -3.9435 -1.0319 34 1 1.2482 -4.2898 -0.9389 35 1 2.4058 -5.2964 -0.9287 36 1 2.6315 -7.5817 -1.8132 37 1 2.6348 -6.8255 3.0711 38 1 3.8085 -9.6127 2.7902 39 1 2.0383 -9.7992 2.8163 40 1 3.0685 -11.6620 -1.2734 41 1 0.7652 -2.0062 1.4715 42 1 2.4375 -1.8519 2.0887 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032285655.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:58:17 Heat of formation + Delta-G solvation = 125.057244 kcal Electronic energy + Delta-G solvation = -33116.124409 eV Core-core repulsion = 28234.183586 eV Total energy + Delta-G solvation = -4881.940823 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 25.38 seconds Orbital eigenvalues (eV) -41.37913 -40.22900 -39.36637 -38.30380 -37.36688 -35.48851 -34.99677 -33.05291 -32.06624 -31.91157 -31.88659 -30.99047 -30.41081 -29.16768 -26.90849 -26.05636 -25.82262 -24.78467 -23.09829 -22.13032 -21.85912 -20.34010 -19.97858 -18.81264 -18.24664 -17.73919 -17.10767 -16.52419 -16.41390 -16.10218 -15.68427 -15.56159 -15.30237 -15.06480 -14.92224 -14.56461 -14.43209 -14.37577 -14.02370 -13.90365 -13.76391 -13.53886 -13.37913 -13.25978 -13.01849 -12.96517 -12.64734 -12.51730 -12.24463 -11.73998 -11.60543 -11.43827 -11.09468 -10.77844 -10.59131 -10.50624 -10.46838 -10.18231 -10.00219 -9.52372 -9.38380 -9.29296 -9.21555 -8.97142 -8.85356 -8.53872 -7.99089 -6.47998 -5.99661 -2.14460 -0.19440 0.23816 1.15086 2.03684 2.15047 2.33366 2.87503 2.90259 3.14357 3.17589 3.60839 3.70569 3.73426 4.01358 4.10647 4.14038 4.15563 4.33170 4.42377 4.60817 4.70352 4.77556 4.93886 4.97122 5.03617 5.14226 5.18149 5.21571 5.29517 5.30141 5.40847 5.44172 5.45166 5.54173 5.56995 5.62350 5.69821 5.75950 5.84779 6.13794 6.25181 6.33782 6.67665 6.88437 7.33906 7.42645 7.54968 8.01572 8.52801 8.87431 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.024857 B = 0.001747 C = 0.001730 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1126.166467 B =16022.961572 C =16176.523146 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.081 3.919 2 N -0.604 5.604 3 C 0.605 3.395 4 O -0.496 6.496 5 C -0.032 4.032 6 N -0.495 5.495 7 S 0.440 5.560 8 N -0.580 5.580 9 C 0.378 3.622 10 O -0.610 6.610 11 C 0.134 3.866 12 C -0.147 4.147 13 C 0.084 3.916 14 N -0.608 5.608 15 C 0.578 3.422 16 O -0.520 6.520 17 C -0.115 4.115 18 C -0.094 4.094 19 C -0.128 4.128 20 C 0.272 3.728 21 C -0.089 4.089 22 C -0.043 4.043 23 C 0.094 3.906 24 O -0.469 6.469 25 O -0.612 6.612 26 C 0.097 3.903 27 H 0.053 0.947 28 H 0.103 0.897 29 H 0.061 0.939 30 H 0.120 0.880 31 H 0.095 0.905 32 H 0.090 0.910 33 H 0.088 0.912 34 H 0.087 0.913 35 H 0.194 0.806 36 H 0.170 0.830 37 H 0.171 0.829 38 H 0.068 0.932 39 H 0.067 0.933 40 H 0.344 0.656 41 H 0.080 0.920 42 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.157 -13.990 -2.164 16.338 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 N -0.340 5.340 3 C 0.388 3.612 4 O -0.367 6.367 5 C -0.221 4.221 6 N -0.341 5.341 7 S 0.477 5.523 8 N -0.458 5.458 9 C 0.160 3.840 10 O -0.518 6.518 11 C 0.028 3.972 12 C -0.186 4.186 13 C -0.039 4.039 14 N -0.342 5.342 15 C 0.366 3.634 16 O -0.397 6.397 17 C -0.118 4.118 18 C -0.111 4.111 19 C -0.146 4.146 20 C 0.256 3.744 21 C -0.090 4.090 22 C -0.061 4.061 23 C 0.012 3.988 24 O -0.407 6.407 25 O -0.441 6.441 26 C -0.027 4.027 27 H 0.072 0.928 28 H 0.121 0.879 29 H 0.079 0.921 30 H 0.138 0.862 31 H 0.114 0.886 32 H 0.108 0.892 33 H 0.105 0.895 34 H 0.105 0.895 35 H 0.210 0.790 36 H 0.187 0.813 37 H 0.188 0.812 38 H 0.085 0.915 39 H 0.085 0.915 40 H 0.179 0.821 41 H 0.098 0.902 42 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges -8.558 -12.681 -1.584 15.380 hybrid contribution 1.253 -2.031 -0.251 2.400 sum -7.305 -14.712 -1.835 16.528 Atomic orbital electron populations 1.22142 0.78531 1.02735 1.02888 1.47487 1.07378 1.04089 1.75030 1.17093 0.86214 0.81394 0.76456 1.90834 1.12906 1.85750 1.47201 1.22938 0.88133 0.98369 1.12650 1.72681 1.17163 1.26176 1.18094 1.81713 1.20219 0.91412 1.58975 1.77550 0.98588 1.26456 1.43222 1.20861 0.93431 0.84496 0.85194 1.93968 1.02748 1.90949 1.64141 1.22099 0.99266 0.82867 0.92936 1.23191 1.03746 0.92226 0.99407 1.22640 1.01985 0.98885 0.80384 1.48150 1.69722 1.09334 1.06973 1.17598 0.77224 0.83093 0.85460 1.90842 1.49819 1.84067 1.14925 1.20067 1.03981 0.94136 0.93615 1.22937 0.97435 0.94840 0.95879 1.21660 1.01901 0.87247 1.03745 1.31196 1.00693 0.56254 0.86301 1.23399 1.00187 0.97098 0.88267 1.21122 0.95078 0.87764 1.02178 1.20533 1.00595 0.84528 0.93107 1.94981 1.96316 1.26142 1.23256 1.93503 1.99132 1.24684 1.26813 1.22659 1.02215 0.79002 0.98790 0.92799 0.87917 0.92092 0.86187 0.88647 0.89159 0.89464 0.89509 0.78959 0.81268 0.81213 0.91452 0.91515 0.82120 0.90209 0.89156 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 289. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C 0.08 0.94 8.11 59.85 0.49 1.42 16 2 N -0.60 -8.78 2.91 -172.54 -0.50 -9.29 16 3 C 0.60 12.48 7.65 -12.48 -0.10 12.39 16 4 O -0.50 -12.09 15.13 -12.92 -0.20 -12.29 16 5 C -0.03 -0.72 6.53 -83.92 -0.55 -1.27 16 6 N -0.49 -9.15 7.49 24.02 0.18 -8.97 16 7 S 0.44 7.99 24.20 -107.50 -2.60 5.38 16 8 N -0.58 -14.42 12.18 28.50 0.35 -14.07 16 9 C 0.38 10.28 8.18 -17.49 -0.14 10.14 16 10 O -0.61 -19.81 17.65 -37.30 -0.66 -20.47 16 11 C 0.13 1.52 3.47 -65.63 -0.23 1.30 16 12 C -0.15 -1.01 6.48 -24.74 -0.16 -1.17 16 13 C 0.08 0.44 4.87 -3.07 -0.01 0.42 16 14 N -0.61 -5.34 3.33 -176.25 -0.59 -5.92 16 15 C 0.58 5.94 7.81 -12.22 -0.10 5.85 16 16 O -0.52 -7.25 16.58 5.35 0.09 -7.17 16 17 C -0.11 -0.91 5.88 -104.88 -0.62 -1.53 16 18 C -0.09 -0.52 8.61 -39.20 -0.34 -0.86 16 19 C -0.13 -0.87 10.08 -39.37 -0.40 -1.27 16 20 C 0.27 2.86 10.27 -38.82 -0.40 2.47 16 21 C -0.09 -0.84 6.30 -104.38 -0.66 -1.50 16 22 C -0.04 -0.35 9.58 -39.23 -0.38 -0.72 16 23 C 0.09 1.06 7.74 35.93 0.28 1.34 16 24 O -0.47 -7.72 15.05 -56.57 -0.85 -8.57 16 25 O -0.61 -10.25 18.54 -56.57 -1.05 -11.30 16 26 C 0.10 1.02 6.52 -2.53 -0.02 1.00 16 27 H 0.05 0.64 8.14 -51.93 -0.42 0.21 16 28 H 0.10 1.36 5.57 -51.93 -0.29 1.07 16 29 H 0.06 0.50 6.07 -51.93 -0.32 0.18 16 30 H 0.12 1.62 7.02 -51.93 -0.36 1.26 16 31 H 0.09 0.61 8.14 -51.93 -0.42 0.19 16 32 H 0.09 0.54 6.10 -51.93 -0.32 0.23 16 33 H 0.09 0.31 6.74 -51.93 -0.35 -0.04 16 34 H 0.09 0.25 6.73 -51.93 -0.35 -0.10 16 35 H 0.19 0.57 2.72 -58.57 -0.16 0.41 16 36 H 0.17 0.83 8.06 -52.49 -0.42 0.41 16 37 H 0.17 1.25 7.65 -52.48 -0.40 0.85 16 38 H 0.07 0.66 8.14 -51.93 -0.42 0.24 16 39 H 0.07 0.65 8.14 -51.93 -0.42 0.22 16 40 H 0.34 4.81 9.30 45.56 0.42 5.24 16 41 H 0.08 0.79 7.26 -51.93 -0.38 0.42 16 42 H 0.09 1.14 7.98 -51.93 -0.41 0.73 16 LS Contribution 364.91 15.07 5.50 5.50 Total: -1.00 -38.96 364.91 -8.68 -47.64 By element: Atomic # 1 Polarization: 16.54 SS G_CDS: -5.03 Total: 11.52 kcal Atomic # 6 Polarization: 31.32 SS G_CDS: -3.32 Total: 28.00 kcal Atomic # 7 Polarization: -37.68 SS G_CDS: -0.56 Total: -38.25 kcal Atomic # 8 Polarization: -57.13 SS G_CDS: -2.67 Total: -59.80 kcal Atomic # 16 Polarization: 7.99 SS G_CDS: -2.60 Total: 5.38 kcal Total LS contribution 5.50 Total: 5.50 kcal Total: -38.96 -8.68 -47.64 kcal The number of atoms in the molecule is 42 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300032285655.mol2 43 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 172.701 kcal (2) G-P(sol) polarization free energy of solvation -38.964 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 133.736 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.679 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.643 kcal (6) G-S(sol) free energy of system = (1) + (5) 125.057 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.38 seconds